methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate;methyl (3R,4S,6R)-6-ethylsulfanyl-3,4,5-trimethyloxane-2-carboxylate

C23H42O7S2 — CID 158230260

IUPACmethyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate;methyl (3R,4S,6R)-6-ethylsulfanyl-3,4,5-trimethyloxane-2-carboxylate
SMILESCCS[C@H]1OC(C(=O)OC)[C@H](C)[C@H](C)C1C.CCS[C@H]1OC(C(=O)OC)[C@H](C)[C@H](O)C1C
InChIInChI=1S/C12H22O3S.C11H20O4S/c1-6-16-12-9(4)7(2)8(3)10(15-12)11(13)14-5;1-5-16-11-7(3)8(12)6(2)9(15-11)10(13)14-4/h7-10,12H,6H2,1-5H3;6-9,11-12H,5H2,1-4H3/t7-,8+,9?,10?,12+;6-,7?,8+,9?,11-/m01/s1
InChIKeyGEHGVKRCRXAIRW-UCORTLFJSA-N
MW494.72 g/mol
LogP3.82
Rot. Bonds6

About methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate;methyl (3R,4S,6R)-6-ethylsulfanyl-3,4,5-trimethyloxane-2-carboxylate

methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate;methyl (3R,4S,6R)-6-ethylsulfanyl-3,4,5-trimethyloxane-2-carboxylate (PubChem CID 158230260) has the molecular formula C23H42O7S2 and a molecular weight of 494.72 g/mol. Its IUPAC name is methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate;methyl (3R,4S,6R)-6-ethylsulfanyl-3,4,5-trimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate;methyl (3R,4S,6R)-6-ethylsulfanyl-3,4,5-trimethyloxane-2-carboxylate
PubChem CID158230260
Molecular FormulaC23H42O7S2
Molecular Weight494.72 g/mol
Exact Mass494.24
IUPAC Namemethyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate;methyl (3R,4S,6R)-6-ethylsulfanyl-3,4,5-trimethyloxane-2-carboxylate
SMILESCCS[C@H]1OC(C(=O)OC)[C@H](C)[C@H](C)C1C.CCS[C@H]1OC(C(=O)OC)[C@H](C)[C@H](O)C1C
InChIInChI=1S/C12H22O3S.C11H20O4S/c1-6-16-12-9(4)7(2)8(3)10(15-12)11(13)14-5;1-5-16-11-7(3)8(12)6(2)9(15-11)10(13)14-4/h7-10,12H,6H2,1-5H3;6-9,11-12H,5H2,1-4H3/t7-,8+,9?,10?,12+;6-,7?,8+,9?,11-/m01/s1
InChIKeyGEHGVKRCRXAIRW-UCORTLFJSA-N
XLogP3.82
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.72
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate;methyl (3R,4S,6R)-6-ethylsulfanyl-3,4,5-trimethyloxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 118888782
Methyl 6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 118888801
5-[(2S,4R,5R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpentanoic acid
CID 124164303
5-[(2R,4R,5R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpentanoic acid
CID 124164322
5-[5-Acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]sulfanylpentanoic acid
CID 124164416
1,3-Dithiolan-2-yl 4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 130337783
2-(1,3-Dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylic acid
CID 130337784
methyl (2S,3R,4S,5S,6R)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 130359489
methyl (2S,3R,4S,5S)-6-(1,3-dithiolan-2-yl)-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 130360574
methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate
CID 158230261
methyl (3R,4R,6R)-6-ethylsulfanyl-3-hydroxy-4,5-dimethyloxane-2-carboxylate
CID 160483242

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate;methyl (3R,4S,6R)-6-ethylsulfanyl-3,4,5-trimethyloxane-2-carboxylate?
The IUPAC name of methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate;methyl (3R,4S,6R)-6-ethylsulfanyl-3,4,5-trimethyloxane-2-carboxylate (CID 158230260) is methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate;methyl (3R,4S,6R)-6-ethylsulfanyl-3,4,5-trimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate;methyl (3R,4S,6R)-6-ethylsulfanyl-3,4,5-trimethyloxane-2-carboxylate?
The canonical SMILES for methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate;methyl (3R,4S,6R)-6-ethylsulfanyl-3,4,5-trimethyloxane-2-carboxylate is CCS[C@H]1OC(C(=O)OC)[C@H](C)[C@H](C)C1C.CCS[C@H]1OC(C(=O)OC)[C@H](C)[C@H](O)C1C.
What is the InChIKey of methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate;methyl (3R,4S,6R)-6-ethylsulfanyl-3,4,5-trimethyloxane-2-carboxylate?
The InChIKey is GEHGVKRCRXAIRW-UCORTLFJSA-N. The full InChI is InChI=1S/C12H22O3S.C11H20O4S/c1-6-16-12-9(4)7(2)8(3)10(15-12)11(13)14-5;1-5-16-11-7(3)8(12)6(2)9(15-11)10(13)14-4/h7-10,12H,6H2,1-5H3;6-9,11-12H,5H2,1-4H3/t7-,8+,9?,10?,12+;6-,7?,8+,9?,11-/m01/s1.
What are the key properties of methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate;methyl (3R,4S,6R)-6-ethylsulfanyl-3,4,5-trimethyloxane-2-carboxylate?
methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate;methyl (3R,4S,6R)-6-ethylsulfanyl-3,4,5-trimethyloxane-2-carboxylate has a molecular weight of 494.72 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S,6R)-6-ethylsulfanyl-4-hydroxy-3,5-dimethyloxane-2-carboxylate;methyl (3R,4S,6R)-6-ethylsulfanyl-3,4,5-trimethyloxane-2-carboxylate is sourced from PubChem (CID 158230260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).